Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\IRC\IRC_opt_50_forward_hexadiene_ chairTS3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity opt=no eigen ---------------------------------------------------------------------- 1/10=4,11=1,22=1,38=1,42=50,57=2/1,7; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 1/10=4,11=1,22=1,42=50,57=2/7,1; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 1/10=4,11=1,22=1,42=50/7(1); 99/5=20,9=1/99; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 1/10=4,11=1,22=1,42=50/7(-4); 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.34452 0.79418 0. C -3.35278 -0.50938 -0.47809 C -3.37103 -1.63876 0.32943 H -3.33035 1.63394 -0.66656 H -3.35211 0.99891 1.05426 H -3.3445 -0.65379 -1.54393 H -3.37676 -2.62563 -0.0898 H -3.37995 -1.55558 1.40014 C -1.04731 0.64268 0.31407 C -1.04731 -0.58496 0.96277 C -1.04731 -1.81261 0.31407 H -1.04731 1.56438 0.86195 H -1.04731 0.70401 -0.75815 H -1.04731 -0.58496 2.03838 H -1.04731 -2.73431 0.86195 H -1.04731 -1.87393 -0.75815 Guess transition structure using the linear synchronous transit pathway. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.344519 0.794183 0.000000 2 6 0 -3.352779 -0.509381 -0.478089 3 6 0 -3.371028 -1.638762 0.329429 4 1 0 -3.330349 1.633940 -0.666562 5 1 0 -3.352113 0.998906 1.054257 6 1 0 -3.344497 -0.653789 -1.543927 7 1 0 -3.376761 -2.625630 -0.089802 8 1 0 -3.379946 -1.555577 1.400142 9 6 0 -1.047312 0.642682 0.314075 10 6 0 -1.047312 -0.584963 0.962771 11 6 0 -1.047312 -1.812608 0.314075 12 1 0 -1.047312 1.564382 0.861948 13 1 0 -1.047312 0.704009 -0.758150 14 1 0 -1.047312 -0.584963 2.038379 15 1 0 -1.047312 -2.734308 0.861948 16 1 0 -1.047312 -1.873935 -0.758150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388495 0.000000 3 C 2.455290 1.388495 0.000000 4 H 1.072239 2.151708 3.421144 0.000000 5 H 1.073977 2.150120 2.735512 1.834383 0.000000 6 H 2.116681 1.075608 2.116681 2.450240 3.079289 7 H 3.421144 2.151708 1.072239 4.298690 3.800887 8 H 2.735512 2.150120 1.073977 3.800887 2.577944 9 C 2.323522 2.696285 3.256513 2.675163 2.446809 10 C 2.847127 2.719737 2.628930 3.576382 2.798056 11 C 3.488719 2.764254 2.330261 4.248834 3.710066 12 H 2.571638 3.378072 3.992914 2.748352 2.380935 13 H 2.420761 2.620291 3.474343 2.466864 2.946844 14 H 3.366629 3.413722 3.070938 4.177618 2.964666 15 H 4.297716 3.472920 2.623634 5.160444 4.391580 16 H 3.601501 2.693625 2.576391 4.186386 4.104893 6 7 8 9 10 6 H 0.000000 7 H 2.450240 0.000000 8 H 3.079289 1.834383 0.000000 9 C 3.226464 4.033772 3.384238 0.000000 10 C 3.400784 3.270866 2.564092 1.388495 0.000000 11 C 3.173655 2.500091 2.585883 2.455290 1.388495 12 H 3.998197 4.887572 3.932554 1.072239 2.151708 13 H 2.781748 4.118193 3.899377 1.073977 2.150120 14 H 4.256138 3.757634 2.605882 2.116681 1.075608 15 H 3.923499 2.518724 2.668378 3.421144 2.151708 16 H 2.717215 2.537335 3.193863 2.735512 2.150120 11 12 13 14 15 11 C 0.000000 12 H 3.421144 0.000000 13 H 2.735512 1.834383 0.000000 14 H 2.116681 2.450240 3.079289 0.000000 15 H 1.072239 4.298690 3.800887 2.450240 0.000000 16 H 1.073977 3.800887 2.577944 3.079289 1.834383 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4838591 3.6818627 2.3545822 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5719403845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724328. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.578690633 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.18003 -11.17265 -11.17087 -11.16225 -11.15845 Alpha occ. eigenvalues -- -11.15792 -1.08825 -1.03298 -0.94021 -0.87824 Alpha occ. eigenvalues -- -0.75819 -0.75324 -0.65302 -0.64131 -0.60890 Alpha occ. eigenvalues -- -0.58336 -0.53896 -0.52203 -0.50099 -0.49942 Alpha occ. eigenvalues -- -0.47557 -0.30759 -0.26385 Alpha virt. eigenvalues -- 0.11091 0.20150 0.26899 0.27604 0.28106 Alpha virt. eigenvalues -- 0.30114 0.33366 0.33506 0.36826 0.37440 Alpha virt. eigenvalues -- 0.38506 0.39178 0.42260 0.52761 0.55276 Alpha virt. eigenvalues -- 0.58369 0.60433 0.87806 0.88625 0.90664 Alpha virt. eigenvalues -- 0.94423 0.97716 1.01674 1.04357 1.04977 Alpha virt. eigenvalues -- 1.05376 1.07864 1.09204 1.14580 1.16760 Alpha virt. eigenvalues -- 1.21185 1.29482 1.30886 1.31912 1.34979 Alpha virt. eigenvalues -- 1.36041 1.37275 1.40999 1.41335 1.43000 Alpha virt. eigenvalues -- 1.48291 1.55927 1.60243 1.62933 1.72309 Alpha virt. eigenvalues -- 1.77387 1.79517 2.11279 2.12601 2.24540 Alpha virt. eigenvalues -- 2.64804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.305047 0.451065 -0.092662 0.391681 0.397668 -0.038568 2 C 0.451065 5.289899 0.453677 -0.046857 -0.050486 0.403981 3 C -0.092662 0.453677 5.324120 0.002318 0.001577 -0.038258 4 H 0.391681 -0.046857 0.002318 0.458533 -0.020908 -0.001289 5 H 0.397668 -0.050486 0.001577 -0.020908 0.453492 0.001840 6 H -0.038568 0.403981 -0.038258 -0.001289 0.001840 0.455039 7 H 0.002315 -0.046346 0.391864 -0.000044 0.000010 -0.001291 8 H 0.001396 -0.050721 0.397954 0.000013 0.001460 0.001861 9 C 0.054096 -0.043933 -0.019613 -0.002668 -0.008711 0.000372 10 C -0.026849 -0.064840 -0.051988 0.000525 -0.001767 0.000463 11 C -0.009513 -0.033648 0.063412 0.000014 0.000159 0.000001 12 H -0.004071 0.000564 0.000115 -0.000183 -0.000633 -0.000004 13 H -0.010491 -0.004237 0.000395 -0.000356 0.000618 0.000316 14 H 0.000289 0.000427 -0.000115 -0.000002 0.000268 0.000005 15 H 0.000016 0.000526 -0.002741 0.000000 0.000000 -0.000003 16 H 0.000204 -0.001988 -0.007441 0.000000 0.000010 0.000543 7 8 9 10 11 12 1 C 0.002315 0.001396 0.054096 -0.026849 -0.009513 -0.004071 2 C -0.046346 -0.050721 -0.043933 -0.064840 -0.033648 0.000564 3 C 0.391864 0.397954 -0.019613 -0.051988 0.063412 0.000115 4 H -0.000044 0.000013 -0.002668 0.000525 0.000014 -0.000183 5 H 0.000010 0.001460 -0.008711 -0.001767 0.000159 -0.000633 6 H -0.001291 0.001861 0.000372 0.000463 0.000001 -0.000004 7 H 0.455578 -0.020619 0.000105 0.000241 -0.004698 0.000000 8 H -0.020619 0.458809 0.000486 -0.003547 -0.008229 -0.000001 9 C 0.000105 0.000486 5.327418 0.456510 -0.092360 0.393970 10 C 0.000241 -0.003547 0.456510 5.293924 0.447053 -0.047163 11 C -0.004698 -0.008229 -0.092360 0.447053 5.300872 0.002352 12 H 0.000000 -0.000001 0.393970 -0.047163 0.002352 0.461100 13 H -0.000002 0.000015 0.401172 -0.051762 0.001523 -0.021023 14 H -0.000002 0.000479 -0.037340 0.404200 -0.039441 -0.001378 15 H -0.000383 -0.000017 0.002306 -0.046252 0.389613 -0.000045 16 H -0.000259 0.000483 0.001518 -0.049524 0.395084 0.000010 13 14 15 16 1 C -0.010491 0.000289 0.000016 0.000204 2 C -0.004237 0.000427 0.000526 -0.001988 3 C 0.000395 -0.000115 -0.002741 -0.007441 4 H -0.000356 -0.000002 0.000000 0.000000 5 H 0.000618 0.000268 0.000000 0.000010 6 H 0.000316 0.000005 -0.000003 0.000543 7 H -0.000002 -0.000002 -0.000383 -0.000259 8 H 0.000015 0.000479 -0.000017 0.000483 9 C 0.401172 -0.037340 0.002306 0.001518 10 C -0.051762 0.404200 -0.046252 -0.049524 11 C 0.001523 -0.039441 0.389613 0.395084 12 H -0.021023 -0.001378 -0.000045 0.000010 13 H 0.460648 0.001856 0.000013 0.001460 14 H 0.001856 0.454497 -0.001244 0.001840 15 H 0.000013 -0.001244 0.453720 -0.020844 16 H 0.001460 0.001840 -0.020844 0.453414 Mulliken charges: 1 1 C -0.421622 2 C -0.257082 3 C -0.422612 4 H 0.219225 5 H 0.225402 6 H 0.214991 7 H 0.223531 8 H 0.220178 9 C -0.433329 10 C -0.259223 11 C -0.412194 12 H 0.216390 13 H 0.219855 14 H 0.215661 15 H 0.225336 16 H 0.225492 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023005 2 C -0.042091 3 C 0.021098 9 C 0.002916 10 C -0.043562 11 C 0.038634 Electronic spatial extent (au): = 1441.3324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0217 Y= -0.2540 Z= 0.0043 Tot= 0.2550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7972 YY= -34.8361 ZZ= -35.8263 XY= -0.0002 XZ= -0.7079 YZ= -0.1052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6440 YY= 4.3171 ZZ= 3.3269 XY= -0.0002 XZ= -0.7079 YZ= -0.1052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 309.3516 YYY= 53.1073 ZZZ= -25.8857 XYY= 77.2924 XXY= 24.6612 XXZ= -8.0546 XZZ= 78.5382 YZZ= 18.7545 YYZ= -8.2879 XYZ= 0.5686 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1778.3894 YYYY= -363.6056 ZZZZ= -124.0757 XXXY= -152.6999 XXXZ= 18.8545 YYYX= -111.0766 YYYZ= 21.0362 ZZZX= 20.9988 ZZZY= 23.1280 XXYY= -302.9257 XXZZ= -254.4470 YYZZ= -82.8233 XXYZ= 7.3368 YYXZ= 9.0359 ZZXY= -39.2142 N-N= 2.275719403845D+02 E-N=-9.932399181113D+02 KE= 2.310351550465D+02 Recover reactant geometry. Energy = -0.23157869D+03 Charge and Multiplicity card seems defective: Wanted an integer as input. ? Error termination via Lnk1e in C:\G09W\l101.exe at Tue Dec 15 16:56:20 2015. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1